2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid

C14H19NO4 — CID 15842091

IUPAC2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid
SMILESCCOCN(C(=O)C(=O)O)c1c(C)cccc1CC
InChIInChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyOTKTUNJJKYTOFF-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.97
Rot. Bonds5

About 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid

2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid (PubChem CID 15842091) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid
PubChem CID15842091
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid
SMILESCCOCN(C(=O)C(=O)O)c1c(C)cccc1CC
InChIInChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyOTKTUNJJKYTOFF-UHFFFAOYSA-N
XLogP1.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid (CID 15842091) is 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid is CCOCN(C(=O)C(=O)O)c1c(C)cccc1CC.
What is the InChIKey of 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid?
The InChIKey is OTKTUNJJKYTOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid?
2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid has a molecular weight of 265.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid is sourced from PubChem (CID 15842091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).